2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

C17H21N3O7 — CID 23500475

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESO=C(CCN1C(=O)C=CC1=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O7/c21-12(8-10-19-13(22)4-5-14(19)23)18-9-2-1-3-11(17(26)27)20-15(24)6-7-16(20)25/h4-5,11H,1-3,6-10H2,(H,18,21)(H,26,27)
InChIKeyWTTBAQAXSWGSLB-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.81
Rot. Bonds10

About 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (PubChem CID 23500475) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
PubChem CID23500475
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESO=C(CCN1C(=O)C=CC1=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C17H21N3O7/c21-12(8-10-19-13(22)4-5-14(19)23)18-9-2-1-3-11(17(26)27)20-15(24)6-7-16(20)25/h4-5,11H,1-3,6-10H2,(H,18,21)(H,26,27)
InChIKeyWTTBAQAXSWGSLB-UHFFFAOYSA-N
XLogP-0.81
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (CID 23500475) is 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is O=C(CCN1C(=O)C=CC1=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is WTTBAQAXSWGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c21-12(8-10-19-13(22)4-5-14(19)23)18-9-2-1-3-11(17(26)27)20-15(24)6-7-16(20)25/h4-5,11H,1-3,6-10H2,(H,18,21)(H,26,27).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 379.37 g/mol, XLogP of -0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 23500475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).